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NdTm(WN3)2

Alexandria ALEX

Alex-ID: agm015222302 · Space group: C2/c (#15)

Basic Information

Formula
NdTm(WN3)2
Alex-ID
agm015222302
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
305.14
ų
Cell a
7.2532
Å
Cell b
7.2532
Å
Cell c
6.1611
Å
α angle
76.25
°
β angle
103.75
°
γ angle
96.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm(WN3)2
Nd
2.00 · 10.0%
Tm
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2410
eV/atom
Corrected total energy
-190.5419
eV
Raw total energy
-190.5419
eV

Electronic Structure

Indirect band gap
2.3156
eV
Direct band gap
2.5310
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

NdTm(WN3)2

Computed at

2025-01-18 15:42:27

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015222302).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm015222302
data_agm015222302
_cell_length_a     7.25316
_cell_length_b     7.25316
_cell_length_c     6.16111
_cell_angle_alpha  76.25170
_cell_angle_beta   103.74830
_cell_angle_gamma  96.84233
_cell_volume       305.14327
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.69361 0.69361 0.75000 1.00000
  Nd2 Nd 0.30639 0.30639 0.25000 1.00000
  Tm1 Tm 0.08635 0.08635 0.75000 1.00000
  Tm2 Tm 0.91365 0.91365 0.25000 1.00000
  W1 W 0.61847 0.19683 0.75806 1.00000
  W2 W 0.19683 0.61847 0.74194 1.00000
  W3 W 0.38153 0.80317 0.24194 1.00000
  W4 W 0.80317 0.38153 0.25806 1.00000
  N1 N 0.78640 0.00297 0.85780 1.00000
  N2 N 0.00297 0.78640 0.64220 1.00000
  N3 N 0.21360 0.99703 0.14220 1.00000
  N4 N 0.99703 0.21360 0.35780 1.00000
  N5 N 0.37825 0.10426 0.66339 1.00000
  N6 N 0.10426 0.37825 0.83661 1.00000
  N7 N 0.62175 0.89574 0.33661 1.00000
  N8 N 0.89574 0.62175 0.16339 1.00000
  N9 N 0.62606 0.34240 0.98647 1.00000
  N10 N 0.34240 0.62606 0.51353 1.00000
  N11 N 0.37394 0.65760 0.01353 1.00000
  N12 N 0.65760 0.37394 0.48647 1.00000
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